methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate

C16H16F3N3O3S — CID 56697615

IUPACmethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1cccc(C)c1)(Nc1nc(C)cs1)C(F)(F)F
InChIInChI=1S/C16H16F3N3O3S/c1-9-5-4-6-11(7-9)12(23)21-15(13(24)25-3,16(17,18)19)22-14-20-10(2)8-26-14/h4-8H,1-3H3,(H,20,22)(H,21,23)
InChIKeyIJDBINNVFBGZFM-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.03
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate

methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate (PubChem CID 56697615) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate
PubChem CID56697615
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Namemethyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(NC(=O)c1cccc(C)c1)(Nc1nc(C)cs1)C(F)(F)F
InChIInChI=1S/C16H16F3N3O3S/c1-9-5-4-6-11(7-9)12(23)21-15(13(24)25-3,16(17,18)19)22-14-20-10(2)8-26-14/h4-8H,1-3H3,(H,20,22)(H,21,23)
InChIKeyIJDBINNVFBGZFM-UHFFFAOYSA-N
XLogP3.03
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 44572247
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
methyl (2S)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,3-thiazol-2-ylamino)propanoate
CID 7300840
methyl 3,3,3-trifluoro-2-[(3-methoxybenzoyl)amino]-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]propanoate
CID 5038460
3-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2082289
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 3337235
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 5146392
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
CID 7195963
methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propanoate
CID 171981839
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid
CID 79796397

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate (CID 56697615) is methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate is COC(=O)C(NC(=O)c1cccc(C)c1)(Nc1nc(C)cs1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate?
The InChIKey is IJDBINNVFBGZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c1-9-5-4-6-11(7-9)12(23)21-15(13(24)25-3,16(17,18)19)22-14-20-10(2)8-26-14/h4-8H,1-3H3,(H,20,22)(H,21,23).
What are the key properties of methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate?
methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate has a molecular weight of 387.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]-2-[(4-methyl-1,3-thiazol-2-yl)amino]propanoate is sourced from PubChem (CID 56697615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).